ethyl 4-(2-methoxyethyl)-1-[3-(morpholin-4-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 408880
• 分子式: C18H32N2O5
• 平均质量: 356.45708
• 单一同位素质量: 356.23112213
• SMILES: N1(C(=O)CCN2CCOCC2)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)CCN1CCOCC1)C(=O)OCC
• InChI: InChI=1S/C18H32N2O5/c1-3-25-17(22)18(7-13-23-2)5-9-20(10-6-18)16(21)4-8-19-11-14-24-15-12-19/h3-15H2,1-2H3
• InChIKey: XDJJACUWBBGICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[3-(morpholin-4-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[3-(morpholin-4-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[3-(4-morpholinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5299089
• LogD (pH = 7.4): -0.078715995
• Log P: 0.10991809
• 摩尔折射率: 95.1437 cm^3
• 极化性: 37.356274 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: 0.47
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6